4-methyl-2-propan-2-yl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid

C12H15F3N2O2S — CID 64554145

IUPAC4-methyl-2-propan-2-yl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C12H15F3N2O2S/c1-6(2)9-16-7(3)8(11(18)19)10(17-9)20-5-4-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19)
InChIKeyANWSUURLJQCYMW-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.65
Rot. Bonds5

About 4-methyl-2-propan-2-yl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid

4-methyl-2-propan-2-yl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid (PubChem CID 64554145) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-methyl-2-propan-2-yl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-propan-2-yl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid
PubChem CID64554145
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name4-methyl-2-propan-2-yl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C12H15F3N2O2S/c1-6(2)9-16-7(3)8(11(18)19)10(17-9)20-5-4-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19)
InChIKeyANWSUURLJQCYMW-UHFFFAOYSA-N
XLogP3.65
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-propan-2-yl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-propan-2-yl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid (CID 64554145) is 4-methyl-2-propan-2-yl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-propan-2-yl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-propan-2-yl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid is Cc1nc(C(C)C)nc(SCCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 4-methyl-2-propan-2-yl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid?
The InChIKey is ANWSUURLJQCYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-6(2)9-16-7(3)8(11(18)19)10(17-9)20-5-4-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 4-methyl-2-propan-2-yl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid?
4-methyl-2-propan-2-yl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-propan-2-yl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 64554145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).